12-O-tiglyl-4-deoxy-4alpha-phorbol-13-acetate
PubChem CID: 73347289
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| Compound Synonyms | CHEMBL2375780, 12-O-tiglyl-4-deoxy-4alpha-phorbol-13-acetate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFNWMXLJLRPJCL-WYEIHJKRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.158 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.795 |
| Compound Name | 12-O-tiglyl-4-deoxy-4alpha-phorbol-13-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7977836000000016 |
| Inchi | InChI=1S/C27H36O7/c1-8-13(2)24(31)33-23-15(4)26(32)19-9-14(3)21(30)18(19)10-17(12-28)11-20(26)22-25(6,7)27(22,23)34-16(5)29/h8-9,11,15,18-20,22-23,28,32H,10,12H2,1-7H3/b13-8+/t15-,18-,19-,20+,22-,23-,26+,27-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients